ICCAS OpenIR
2-Chloroethylisocyanate. Thermal Decomposition and Spectroscopic Properties
Martinez Cordoba, Gustavo A.2; Ramos, Luis A.1; Ulic, Sonia E.1,3; Jios, Jorge L.2; DellaVedova, Carlos O.1,2; Pepino, Julieta4; Burgos Paci, Maxi A.4; Argueello, Gustavo A.4; Ge, Maofa5; Beckers, Helmut6; Willner, Helge6
2011-08-11
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume115Issue:31Pages:8608-8615
Abstract2-Chloroethylisocyanate has been studied in a thorough way. NMR, Raman, FTIR, and Ar-matrix vibrational spectra of the molecule are presented and discussed with the complement of ab initio and DFT methods. The spectroscopic results reveal the existence of anti and gauche conformers that are equally populated in the gas phase. Thermal decomposition between 393 and 648 K shows two different pathways depending on the temperature, which can be interpreted in terms of simple second-and first-order mechanisms, respectively. Quantum mechanical calculations reproduce the experimental results.
DOI10.1021/jp2036197
Indexed BySCI
Language英语
WOS IDWOS:000293419900004
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/72442
Collection中国科学院化学研究所
Corresponding AuthorUlic, Sonia E.
Affiliation1.Univ Nacl La Plata, Fac Ciencias Exactas, CEQUINOR CONICET UNLP, RA-1900 La Plata, Buenos Aires, Argentina
2.Univ Nacl La Plata, Fac Ciencias Exactas, Dept Quim, LaSeISiC UNLP CIC CONICET, RA-1900 La Plata, Buenos Aires, Argentina
3.Univ Nacl Lujan, Dept Ciencias Basicas, RA-6700 Buenos Aires, DF, Argentina
4.Univ Nacl Cordoba, Fac Ciencias Quim, INFIQC, Dept Quim Fis, RA-5000 Cordoba, Argentina
5.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
6.Berg Univ Wuppertal, Fachbereich C, D-47097 Wuppertal, Germany
Recommended Citation
GB/T 7714
Martinez Cordoba, Gustavo A.,Ramos, Luis A.,Ulic, Sonia E.,et al. 2-Chloroethylisocyanate. Thermal Decomposition and Spectroscopic Properties[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2011,115(31):8608-8615.
APA Martinez Cordoba, Gustavo A..,Ramos, Luis A..,Ulic, Sonia E..,Jios, Jorge L..,DellaVedova, Carlos O..,...&Willner, Helge.(2011).2-Chloroethylisocyanate. Thermal Decomposition and Spectroscopic Properties.JOURNAL OF PHYSICAL CHEMISTRY A,115(31),8608-8615.
MLA Martinez Cordoba, Gustavo A.,et al."2-Chloroethylisocyanate. Thermal Decomposition and Spectroscopic Properties".JOURNAL OF PHYSICAL CHEMISTRY A 115.31(2011):8608-8615.
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